2,5-Dimethyl-1H-pyrrole-3-carboxylic acid supplier

Name
2,5-DIMETHYLPYRROLE-3-CARBOXYLIC ACID
EINECS
CAS No. 57338-76-8
Article Data12
CAS DataBase
Density 1.233 g/cm³
Solubility
Melting Point 200 °C
Formula C₇H₉NO₂
Boiling Point 318.427 °C at 760 mmHg
Molecular Weight 139.15
Flash Point 146.38 °C
Transport Information
Appearance
Safety 26-36/37/39
Risk Codes 36/37/38;
Molecular Structure
Hazard Symbols Xi
Synonyms 3-Pyrrolecarboxylicacid, 2,5-dimethyl- (5CI);2,5-Dimethyl-11H-pyrrole-3-carboxylic acid;2,5-Dimethyl-1H-pyrrole-3-carboxylic acid;2,5-Dimethylpyrrole-3-carboxylicacid;NSC 159223;
PSA 53.09000
LogP 1.32970

2,5-Dimethyl-1H-pyrrole-3-carboxylic acid Specification

The 2,5-Dimethyl-1H-pyrrole-3-carboxylic acid, with the CAS registry number 57338-76-8, is also called 1H-pyrrole-3-carboxylic acid, 2,5-dimethyl-. And the molecular formula of the chemical is C₇H₉NO₂.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.837; (4)ACD/BCF (pH 5.5): 2.09; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 46.653; (7)ACD/KOC (pH 7.4): 1.108; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 53.09 Å²; (12)Index of Refraction: 1.575; (13)Molar Refractivity: 37.266 cm³; (14)Molar Volume: 112.836 cm³; (15)Polarizability: 14.773×10^-24cm³; (16)Surface Tension: 52.893 dyne/cm; (17)Density: 1.233 g/cm³; (18)Flash Point: 146.38 °C; (19)Enthalpy of Vaporization: 59.113 kJ/mol; (20)Boiling Point: 318.427 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Cc1cc(c([nH]1)C)C(=O)O
(2)InChI: InChI=1/C7H9NO2/c1-4-3-6(7(9)10)5(2)8-4/h3,8H,1-2H3,(H,9,10)
(3)InChIKey: VDVWTJFVFQVCFN-UHFFFAOYAM

Product Name

2,5-DIMETHYLPYRROLE-3-CARBOXYLIC ACID

2,5-Dimethyl-1H-pyrrole-3-carboxylic acid Specification

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